General Information of Drug (ID: DMT9FJZ)

Drug Name
AGROCLAVINE
Synonyms
Agroclavine; 8,9-Didehydro-6,8-dimethylergoline; 548-42-5; UNII-A8SW57GO7T; (-)-agroclavine; CCRIS 2099; Ergoline, 8,9-didehydro-6,8-dimethyl-; EINECS 208-947-3; (5R,10R)-agroclavine; NSC 93132; 6,8-Dimethyl-8,9-didehydroergoline; AGROCLAVIN; BRN 0024966; A8SW57GO7T; CHEMBL449081; CHEBI:2519; Indolo(4,3-fg)quinoline, 4,6,6a,7,8,10a-hexahydro-7,9-dimethyl-; NSC93132; (6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinoline; agroclavine-1; Lopac-A-206; AC1L2JXJ; Biomol-NT_000066; Lopac0_000128; MLS001216424; cid_73484
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 238.33
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C16H18N2
IUPAC Name
(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
Canonical SMILES
CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
InChI
InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1
InChIKey
XJOOMMHNYOJWCZ-UKRRQHHQSA-N
Cross-matching ID
PubChem CID
73484
ChEBI ID
CHEBI:2519
CAS Number
548-42-5
TTD ID
D03CEZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Inhibitor [1]
5-HT 1D receptor (HTR1D) TT6MSOK 5HT1D_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Ergolines as selective 5-HT1 agonists. J Med Chem. 1988 Aug;31(8):1512-9.